2-(4-chloro-2-nitrophenoxy)-N-[(Z)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide

C19H11Cl4N3O5 — CID 95180889

About 2-(4-chloro-2-nitrophenoxy)-N-[(Z)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide

2-(4-chloro-2-nitrophenoxy)-N-[(Z)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide (PubChem CID 95180889) has the molecular formula C19H11Cl4N3O5 and a molecular weight of 503.13 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenoxy)-N-[(Z)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-2-nitrophenoxy)-N-[(Z)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide
• PubChem CID: 95180889
• Molecular Formula: C19H11Cl4N3O5
• Molecular Weight: 503.13 g/mol
• Exact Mass: 500.95
• IUPAC Name: 2-(4-chloro-2-nitrophenoxy)-N-[(Z)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide
• SMILES: O=C(COc1ccc(Cl)cc1[N+](=O)[O-])N/N=C\c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1
• InChI: InChI=1S/C19H11Cl4N3O5/c20-10-1-3-18(16(5-10)26(28)29)30-9-19(27)25-24-8-11-2-4-17(31-11)12-6-14(22)15(23)7-13(12)21/h1-8H,9H2,(H,25,27)/b24-8-
• InChIKey: RDAPWQSMDDNDMK-GYRAYZOKSA-N
• XLogP: 6.00
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.13
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitrophenoxy)-N-[(Z)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide?

The IUPAC name of 2-(4-chloro-2-nitrophenoxy)-N-[(Z)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide (CID 95180889) is 2-(4-chloro-2-nitrophenoxy)-N-[(Z)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-(4-chloro-2-nitrophenoxy)-N-[(Z)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide?

The canonical SMILES for 2-(4-chloro-2-nitrophenoxy)-N-[(Z)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide is O=C(COc1ccc(Cl)cc1[N+](=O)[O-])N/N=C\c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1.

What is the InChIKey of 2-(4-chloro-2-nitrophenoxy)-N-[(Z)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide?

The InChIKey is RDAPWQSMDDNDMK-GYRAYZOKSA-N. The full InChI is InChI=1S/C19H11Cl4N3O5/c20-10-1-3-18(16(5-10)26(28)29)30-9-19(27)25-24-8-11-2-4-17(31-11)12-6-14(22)15(23)7-13(12)21/h1-8H,9H2,(H,25,27)/b24-8-.

What are the key properties of 2-(4-chloro-2-nitrophenoxy)-N-[(Z)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide?

2-(4-chloro-2-nitrophenoxy)-N-[(Z)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide has a molecular weight of 503.13 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-2-nitrophenoxy)-N-[(Z)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 95180889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).